1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[[2-(ethoxymethyl)phenyl]methyl]urea

C23H30ClN3O2 — CID 55629625

IUPAC1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[[2-(ethoxymethyl)phenyl]methyl]urea
SMILESCCOCc1ccccc1CNC(=O)NC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H30ClN3O2/c1-2-29-17-20-6-4-3-5-19(20)15-25-23(28)26-22-11-13-27(14-12-22)16-18-7-9-21(24)10-8-18/h3-10,22H,2,11-17H2,1H3,(H2,25,26,28)
InChIKeyIRXQACMZMQKBMH-UHFFFAOYSA-N
MW415.97 g/mol
LogP4.34
Rot. Bonds8

About 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[[2-(ethoxymethyl)phenyl]methyl]urea

1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[[2-(ethoxymethyl)phenyl]methyl]urea (PubChem CID 55629625) has the molecular formula C23H30ClN3O2 and a molecular weight of 415.97 g/mol. Its IUPAC name is 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[[2-(ethoxymethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[[2-(ethoxymethyl)phenyl]methyl]urea
PubChem CID55629625
Molecular FormulaC23H30ClN3O2
Molecular Weight415.97 g/mol
Exact Mass415.20
IUPAC Name1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[[2-(ethoxymethyl)phenyl]methyl]urea
SMILESCCOCc1ccccc1CNC(=O)NC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H30ClN3O2/c1-2-29-17-20-6-4-3-5-19(20)15-25-23(28)26-22-11-13-27(14-12-22)16-18-7-9-21(24)10-8-18/h3-10,22H,2,11-17H2,1H3,(H2,25,26,28)
InChIKeyIRXQACMZMQKBMH-UHFFFAOYSA-N
XLogP4.34
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(2-methoxyphenyl)acetamide
CID 18121021
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-phenylmethoxypropanamide
CID 46429379
4-[2-(4-chlorophenyl)acetyl]-N-[[2-(ethoxymethyl)phenyl]methyl]piperazine-1-carboxamide
CID 78891360
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(3-hydroxypropyl)urea
CID 110892261
N-[[2-(ethoxymethyl)phenyl]methyl]-1-ethylpiperidin-4-amine
CID 60924202
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(4-hydroxyphenyl)acetamide
CID 78822391
2-(4-chlorophenoxy)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide
CID 24504184
1-(1-benzylpiperidin-4-yl)-3-[(4-ethoxyphenoxy)methyl]urea
CID 108890906
1-amino-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]cyclopropane-1-carboxamide
CID 119835913
1-cyclohexyl-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 94453343
(2R)-2-amino-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide
CID 119835947
ethyl 4-[(1-benzylpiperidin-4-yl)carbamoylamino]piperidine-1-carboxylate
CID 55472237

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[[2-(ethoxymethyl)phenyl]methyl]urea?
The IUPAC name of 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[[2-(ethoxymethyl)phenyl]methyl]urea (CID 55629625) is 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[[2-(ethoxymethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[[2-(ethoxymethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[[2-(ethoxymethyl)phenyl]methyl]urea is CCOCc1ccccc1CNC(=O)NC1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[[2-(ethoxymethyl)phenyl]methyl]urea?
The InChIKey is IRXQACMZMQKBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O2/c1-2-29-17-20-6-4-3-5-19(20)15-25-23(28)26-22-11-13-27(14-12-22)16-18-7-9-21(24)10-8-18/h3-10,22H,2,11-17H2,1H3,(H2,25,26,28).
What are the key properties of 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[[2-(ethoxymethyl)phenyl]methyl]urea?
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[[2-(ethoxymethyl)phenyl]methyl]urea has a molecular weight of 415.97 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[[2-(ethoxymethyl)phenyl]methyl]urea is sourced from PubChem (CID 55629625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).